Andrew Michael Teale
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Teale, Andrew Michael; Helgaker, Trygve; Savin, Andreas; Adano, Carlo; Aradi, Bálint; Arbuznikov, Alexei V.; Ayers, Paul; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cances, Eric; Carter, Emily Ann; Chattaraj, Pratim K.; Chermette, Henry; Ciofini, Ilaria; Crawford, T. Daniel; De Proft, Frank; Dobson, John; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura; Galli, Giulia; Gao, Jiali; Geerlings, Paul; Gidopoulos, Nikitas; Gill, Peter MW; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; Jensen, Hans Jørgen Aagaard; Johnson, Erin R.; Jones, Robert O; Kaupp, Martin; Koster, Andreas; Kronik, Leeor; Krylov, Anna I; Kvaal, Simen; Laestadius, Andre; Levy, Melvyn P.; Lewin, Mathieu; Liu, SB; Loos, Pierre-François; Maitra, Neepa T; Neese, Frank; Perdew, John; Pernal, Katarzyna; Pernot, Pascal; Piecuch, P.; Rebolini, Elisa; Reining, Lucia; Romaniello, Pina; Ruzsinszky, Adrienn; Salahub, Dennis; Scheffle...
Authors
Trygve Helgaker
Andreas Savin
Carlo Adano
Bálint Aradi
Alexei V. Arbuznikov
Paul Ayers
Evert Jan Baerends
Vincenzo Barone
Patrizia Calaminici
Eric Cances
Emily Ann Carter
Pratim K. Chattaraj
Henry Chermette
Ilaria Ciofini
T. Daniel Crawford
Frank De Proft
John Dobson
Claudia Draxl
Thomas Frauenheim
Emmanuel Fromager
Patricio Fuentealba
Laura Gagliardi
Giulia Galli
Jiali Gao
Paul Geerlings
Dr Nikitas Gidopoulos nikitas.gidopoulos@durham.ac.uk
Associate Professor
Peter MW Gill
Paola Gori-Giorgi
Andreas Görling
Tim Gould
Stefan Grimme
Oleg Gritsenko
Hans Jørgen Aagaard Jensen
Erin R. Johnson
Robert O Jones
Martin Kaupp
Andreas Koster
Leeor Kronik
Anna I Krylov
Simen Kvaal
Andre Laestadius
Melvyn P. Levy
Mathieu Lewin
SB Liu
Pierre-François Loos
Neepa T Maitra
Frank Neese
John Perdew
Katarzyna Pernal
Pascal Pernot
P. Piecuch
Elisa Rebolini
Lucia Reining
Pina Romaniello
Adrienn Ruzsinszky
Dennis Salahub
Matthias Scheffler
Peter Schwerdtfeger
Viktor N. Staroverov
Jianwei Sun
Erik Tellgren
Professor David Tozer d.j.tozer@durham.ac.uk
Professor
Samuel Trickey
Carsten A Ullrich
Alberto Vela
Giovanni Vignale
Tomasz Adam Wesolowski
Xin Xu
Weitao Yang
Abstract
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 300 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 776 entries, the paper represents a broad snapshot of DFT, anno 2022.
Citation
Teale, A. M., Helgaker, T., Savin, A., Adano, C., Aradi, B., Arbuznikov, A. V., …Yang, W. (2022). DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. https://doi.org/10.1039/d2cp02827a
Journal Article Type | Article |
---|---|
Acceptance Date | Aug 9, 2022 |
Online Publication Date | Aug 10, 2022 |
Publication Date | Dec 21, 2022 |
Deposit Date | Aug 11, 2022 |
Publicly Available Date | Mar 14, 2023 |
Journal | Physical Chemistry Chemical Physics |
Print ISSN | 1463-9076 |
Electronic ISSN | 1463-9084 |
Publisher | Royal Society of Chemistry |
Peer Reviewed | Peer Reviewed |
Volume | 24 |
Issue | 47 |
Pages | 28700-28781 |
DOI | https://doi.org/10.1039/d2cp02827a |
Public URL | https://durham-repository.worktribe.com/output/1197217 |
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Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Published Journal Article
(2.3 Mb)
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Publisher Licence URL
http://creativecommons.org/licenses/by/3.0/
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